4,5-bis(1-hydroxyethyldisulfanyl)-1,3-dithiol-2-one

C7H10O3S6 — CID 18970516

IUPAC4,5-bis(1-hydroxyethyldisulfanyl)-1,3-dithiol-2-one
SMILESCC(O)SSc1sc(=O)sc1SSC(C)O
InChIInChI=1S/C7H10O3S6/c1-3(8)13-15-5-6(12-7(10)11-5)16-14-4(2)9/h3-4,8-9H,1-2H3
InChIKeyIGVAOKCUPYFLMA-UHFFFAOYSA-N
MW334.56 g/mol
LogP3.33
Rot. Bonds6

About 4,5-bis(1-hydroxyethyldisulfanyl)-1,3-dithiol-2-one

4,5-bis(1-hydroxyethyldisulfanyl)-1,3-dithiol-2-one (PubChem CID 18970516) has the molecular formula C7H10O3S6 and a molecular weight of 334.56 g/mol. Its IUPAC name is 4,5-bis(1-hydroxyethyldisulfanyl)-1,3-dithiol-2-one.

Molecular Properties

Compound Name4,5-bis(1-hydroxyethyldisulfanyl)-1,3-dithiol-2-one
PubChem CID18970516
Molecular FormulaC7H10O3S6
Molecular Weight334.56 g/mol
Exact Mass333.90
IUPAC Name4,5-bis(1-hydroxyethyldisulfanyl)-1,3-dithiol-2-one
SMILESCC(O)SSc1sc(=O)sc1SSC(C)O
InChIInChI=1S/C7H10O3S6/c1-3(8)13-15-5-6(12-7(10)11-5)16-14-4(2)9/h3-4,8-9H,1-2H3
InChIKeyIGVAOKCUPYFLMA-UHFFFAOYSA-N
XLogP3.33
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.56
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,5-bis(1-hydroxyethyldisulfanyl)-1,3-dithiol-2-one?
The IUPAC name of 4,5-bis(1-hydroxyethyldisulfanyl)-1,3-dithiol-2-one (CID 18970516) is 4,5-bis(1-hydroxyethyldisulfanyl)-1,3-dithiol-2-one.
What is the SMILES notation for 4,5-bis(1-hydroxyethyldisulfanyl)-1,3-dithiol-2-one?
The canonical SMILES for 4,5-bis(1-hydroxyethyldisulfanyl)-1,3-dithiol-2-one is CC(O)SSc1sc(=O)sc1SSC(C)O.
What is the InChIKey of 4,5-bis(1-hydroxyethyldisulfanyl)-1,3-dithiol-2-one?
The InChIKey is IGVAOKCUPYFLMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O3S6/c1-3(8)13-15-5-6(12-7(10)11-5)16-14-4(2)9/h3-4,8-9H,1-2H3.
What are the key properties of 4,5-bis(1-hydroxyethyldisulfanyl)-1,3-dithiol-2-one?
4,5-bis(1-hydroxyethyldisulfanyl)-1,3-dithiol-2-one has a molecular weight of 334.56 g/mol, XLogP of 3.33, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-bis(1-hydroxyethyldisulfanyl)-1,3-dithiol-2-one is sourced from PubChem (CID 18970516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).